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

• ChemBase编号: 568535
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1CCN(Cc2ccccc2)CC1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1CCN(CC1)Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C25H35N5O/c1-4-14-30-23-11-10-21(17-22(23)24(27-30)25(31)28(2)3)26-20-12-15-29(16-13-20)18-19-8-6-5-7-9-19/h4-9,20-21,26H,1,10-18H2,2-3H3
• InChIKey: UFLVDVFBVPGYJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3193364
• LogD (pH = 7.4): -0.078538425
• Log P: 2.7228057
• 摩尔折射率: 138.3029 cm^3
• 极化性: 48.397964 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.16
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7