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

• ChemBase编号: 562929
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCC=C)C(=O)NC
• Canonical SMILES: C=CCNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NC
• InChI: InChI=1S/C19H24N4O/c1-3-11-21-15-9-10-17-16(12-15)18(19(24)20-2)22-23(17)13-14-7-5-4-6-8-14/h3-8,15,21H,1,9-13H2,2H3,(H,20,24)
• InChIKey: QQINGHIAEAHPAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.59699786
• LogD (pH = 7.4): 0.8208853
• Log P: 2.4723234
• 摩尔折射率: 107.9551 cm^3
• 极化性: 36.463947 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 1.89
• LOG S: -3.89
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6