{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amine

• ChemBase编号: 603265
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(c(nn(c1)CC=C)C)CNCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C17H25N5/c1-3-10-22-12-14(13(2)21-22)11-18-9-8-17-15-6-4-5-7-16(15)19-20-17/h3,12,18H,1,4-11H2,2H3,(H,19,20)
• InChIKey: KKUXPQVVBVNQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.17048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9433163
• LogD (pH = 7.4): 0.4138209
• Log P: 2.1568627
• 摩尔折射率: 102.0649 cm^3
• 极化性: 34.030045 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -1.82
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7