methyl 4-[(3-{2-[(1-methylpiperidin-3-yl)formamido]ethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate

• ChemBase编号: 366888
• 分子式: C24H34N6O3
• 平均质量: 454.56516
• 单一同位素质量: 454.26923898
• SMILES: n12c(nnc1CCNC(=O)C1CN(CCC1)C)CCN(CC2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C24H34N6O3/c1-28-12-3-4-20(17-28)23(31)25-11-9-21-26-27-22-10-13-29(14-15-30(21)22)16-18-5-7-19(8-6-18)24(32)33-2/h5-8,20H,3-4,9-17H2,1-2H3,(H,25,31)
• InChIKey: DSPHGQPBJWJYIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3-{2-[(1-methylpiperidin-3-yl)formamido]ethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(3-{2-[(1-methylpiperidin-3-yl)formamido]ethyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate
• 别名: methyl 4-{[3-(2-{[(1-methyl-3-piperidinyl)carbonyl]amino}ethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.497993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.935637
• LogD (pH = 7.4): -1.6705213
• Log P: 0.8233288
• 摩尔折射率: 128.8796 cm^3
• 极化性: 48.71347 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.99
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7