1-amino-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropane-1-carboxamide

• ChemBase编号: 713766
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(c2c(cn1)C(NC(=O)C1(CC1)N)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(C1(N)CC1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C19H24N4O/c1-12-5-3-7-16(13(12)2)23-17-8-4-6-15(14(17)11-21-23)22-18(24)19(20)9-10-19/h3,5,7,11,15H,4,6,8-10,20H2,1-2H3,(H,22,24)
• InChIKey: PHNWJMZFAMAZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]cyclopropane-1-carboxamide
• 别名: 1-amino-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.85271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.031777147
• LogD (pH = 7.4): 1.6268605
• Log P: 2.5529904
• 摩尔折射率: 95.2433 cm^3
• 极化性: 36.863476 Å^3
• 极化表面积: 72.94 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: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.73
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3