N,1,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 727570
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1cc2c(n1C)c(C)ccc2)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H24N4O/c1-13-7-6-8-14-11-18(24(3)19(13)14)20(25)23(2)12-17-15-9-4-5-10-16(15)21-22-17/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,21,22)
• InChIKey: YVTHZLREEHQSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N,1,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)indole-2-carboxamide
• 别名: N,1,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421095
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3534636
• LogD (pH = 7.4): 3.3535743
• Log P: 3.3535757
• 摩尔折射率: 101.1232 cm^3
• 极化性: 38.465725 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.71
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3