[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 735551
• 分子式: C19H30N4S
• 平均质量: 346.5333
• 单一同位素质量: 346.21911798
• SMILES: n1n(c(cc1C)C)CCCN(Cc1scc(c1)CN1CCCC1)C
• Canonical SMILES: CN(Cc1scc(c1)CN1CCCC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H30N4S/c1-16-11-17(2)23(20-16)10-6-7-21(3)14-19-12-18(15-24-19)13-22-8-4-5-9-22/h11-12,15H,4-10,13-14H2,1-3H3
• InChIKey: MYKSFQQTPXLLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.377211
• LogD (pH = 7.4): -0.090458035
• Log P: 2.7951903
• 摩尔折射率: 115.1733 cm^3
• 极化性: 39.56152 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8