2-methyl-3-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 600265
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-23-19(17-7-2-3-8-18(17)22-23)20(26)25-11-5-10-24(12-13-25)15-16-6-4-9-21-14-16/h4,6,9,14H,2-3,5,7-8,10-13,15H2,1H3
• InChIKey: VKDBISWQWXPOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 2-methyl-3-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydroindazole
• 别名: 2-methyl-3-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3789217
• LogD (pH = 7.4): 1.1319478
• Log P: 1.3591496
• 摩尔折射率: 114.1403 cm^3
• 极化性: 38.756794 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.15
• LOG S: -1.92
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3