1-(cyclohexylmethyl)-N,N-dimethyl-5-[(prop-2-en-1-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 764542
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCC=C)C(=O)N(C)C
• Canonical SMILES: C=CCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C20H32N4O/c1-4-12-21-16-10-11-18-17(13-16)19(20(25)23(2)3)22-24(18)14-15-8-6-5-7-9-15/h4,15-16,21H,1,5-14H2,2-3H3
• InChIKey: MFJOOQNFQSRVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(prop-2-en-1-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-(prop-2-en-1-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(allylamino)-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.015827894
• LogD (pH = 7.4): 1.4324496
• Log P: 3.0858097
• 摩尔折射率: 113.9842 cm^3
• 极化性: 39.031784 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6