N-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 430460
• 分子式: C17H19F2N3
• 平均质量: 303.3496664
• 单一同位素质量: 303.15470406
• SMILES: n1(c2c(cn1)C(NCC1CC1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCC1CC1
• InChI: InChI=1S/C17H19F2N3/c18-12-6-13(19)8-14(7-12)22-17-3-1-2-16(15(17)10-21-22)20-9-11-4-5-11/h6-8,10-11,16,20H,1-5,9H2
• InChIKey: BCVLFDRRPFMNSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.25506386
• LogD (pH = 7.4): 1.3035343
• Log P: 3.436281
• 摩尔折射率: 82.2558 cm^3
• 极化性: 31.443892 Å^3
• 极化表面积: 29.85 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: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.41
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4