5-[(2,3-dihydro-1H-inden-2-yl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 390895
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C25H29N5O/c1-2-30-23-8-7-20(28-21-13-18-5-3-4-6-19(18)14-21)15-22(23)24(29-30)25(31)27-16-17-9-11-26-12-10-17/h3-6,9-12,20-21,28H,2,7-8,13-16H2,1H3,(H,27,31)
• InChIKey: IMOAOJSLZYFKCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,3-dihydro-1H-inden-2-yl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Log P: 2.992999
• 摩尔折射率: 133.7315 cm^3
• 极化性: 46.355564 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
• Acid pKa: 14.223242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32500127
• LogD (pH = 7.4): 0.6178409

Provided by Chembridge

• Log P: 2.38
• LOG S: -5.8
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2