methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 646893
• 分子式: C17H26N4S
• 平均质量: 318.48014
• 单一同位素质量: 318.18781785
• SMILES: n1n(cc(c1)CCN(Cc1scc(c1)CN1CCCC1)C)C
• Canonical SMILES: CN(Cc1scc(c1)CN1CCCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C17H26N4S/c1-19(8-5-15-10-18-20(2)11-15)13-17-9-16(14-22-17)12-21-6-3-4-7-21/h9-11,14H,3-8,12-13H2,1-2H3
• InChIKey: SECFJJFEVRTTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[2-(1-methylpyrazol-4-yl)ethyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5244267
• LogD (pH = 7.4): -0.21773703
• Log P: 2.6157126
• 摩尔折射率: 105.8453 cm^3
• 极化性: 35.95668 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.68
• LOG S: -1.95
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7