3-(1H-pyrazol-1-ylmethyl)-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase编号: 782470
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C19H23N7O/c1-14(18-24-23-17-6-8-20-9-11-26(17)18)22-19(27)16-5-2-4-15(12-16)13-25-10-3-7-21-25/h2-5,7,10,12,14,20H,6,8-9,11,13H2,1H3,(H,22,27)
• InChIKey: ZIROSPDKVQIDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-ylmethyl)-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC传统名: 3-(pyrazol-1-ylmethyl)-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 3-(1H-pyrazol-1-ylmethyl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.854881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.621253
• LogD (pH = 7.4): -1.1361006
• Log P: 0.40805662
• 摩尔折射率: 115.3557 cm^3
• 极化性: 38.550114 Å^3
• 极化表面积: 89.66 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: 2
• Log P: -0.17
• LOG S: -3.03
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5