1-benzyl-N-methyl-5-[(pyridin-4-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 502985
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1ccncc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1ccncc1)CC2)Cc1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-23-22(28)21-19-13-18(25-14-16-9-11-24-12-10-16)7-8-20(19)27(26-21)15-17-5-3-2-4-6-17/h2-6,9-12,18,25H,7-8,13-15H2,1H3,(H,23,28)
• InChIKey: KCGFFJMRQHUQEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.843796
• LogD (pH = 7.4): 0.53051406
• Log P: 2.2478743
• 摩尔折射率: 121.2481 cm^3
• 极化性: 41.71391 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -4.46
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6