N-(1H-indazol-5-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 569050
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C19H22N6O/c26-19(22-17-4-5-18-16(11-17)13-21-23-18)25-8-2-7-24(9-10-25)14-15-3-1-6-20-12-15/h1,3-6,11-13H,2,7-10,14H2,(H,21,23)(H,22,26)
• InChIKey: YACIGJAYSUCZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indazol-5-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1H-indazol-5-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-1H-indazol-5-yl-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.113349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.83479
• LogD (pH = 7.4): 0.75992996
• Log P: 1.0617046
• 摩尔折射率: 102.7774 cm^3
• 极化性: 39.354095 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.12
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3