N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 530443
• 分子式: C20H17F2N5O
• 平均质量: 381.3786864
• 单一同位素质量: 381.14011663
• SMILES: n1(c2c(cn1)C(NCc1c3c(non3)ccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1cccc2c1non2
• InChI: InChI=1S/C20H17F2N5O/c21-13-7-14(22)9-15(8-13)27-19-6-2-4-17(16(19)11-24-27)23-10-12-3-1-5-18-20(12)26-28-25-18/h1,3,5,7-9,11,17,23H,2,4,6,10H2
• InChIKey: HMIHYPJWUXGAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81038153
• LogD (pH = 7.4): 2.413802
• Log P: 3.7301993
• 摩尔折射率: 101.0032 cm^3
• 极化性: 38.888153 Å^3
• 极化表面积: 68.77 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: 6
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.33
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4