2-{3-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl}-1-propyl-1H-1,3-benzodiazole

• ChemBase编号: 723917
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: n1(c2nc3c(n2CCC)cccc3)c(nc(n1)C)CN1CCN(CCC1)C
• Canonical SMILES: CCCn1c(nc2c1cccc2)n1nc(nc1CN1CCCN(CC1)C)C
• InChI: InChI=1S/C20H29N7/c1-4-10-26-18-9-6-5-8-17(18)22-20(26)27-19(21-16(2)23-27)15-25-12-7-11-24(3)13-14-25/h5-6,8-9H,4,7,10-15H2,1-3H3
• InChIKey: FKCGZVAWKSUHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl}-1-propyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{3-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-1-yl}-1-propyl-1,3-benzodiazole
• 别名: 2-{3-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl}-1-propyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23900121
• LogD (pH = 7.4): 1.514993
• Log P: 2.9283783
• 摩尔折射率: 109.5565 cm^3
• 极化性: 42.59875 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.68
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5