1-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 354212
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1nn(c2c1CCCC2)C)Cc1ccncc1
• InChI: InChI=1S/C21H29N5O/c1-24-13-9-17(10-14-24)26(15-16-7-11-22-12-8-16)21(27)20-18-5-3-4-6-19(18)25(2)23-20/h7-8,11-12,17H,3-6,9-10,13-15H2,1-2H3
• InChIKey: XRURGEVFURJLNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0380951
• LogD (pH = 7.4): 0.8311773
• Log P: 1.8349034
• 摩尔折射率: 118.8817 cm^3
• 极化性: 40.600452 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.22
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4