N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 446736
• 分子式: C19H21ClFN3O
• 平均质量: 361.8409432
• 单一同位素质量: 361.13571821
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H21ClFN3O/c1-23-17-8-3-2-5-13(17)18(22-23)19(25)24(12-9-10-12)11-14-15(20)6-4-7-16(14)21/h4,6-7,12H,2-3,5,8-11H2,1H3
• InChIKey: BOBKXURWPVJZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2380776
• LogD (pH = 7.4): 4.2380805
• Log P: 4.238081
• 摩尔折射率: 107.8199 cm^3
• 极化性: 36.03613 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4