[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 459935
• 分子式: C18H21ClN4S
• 平均质量: 360.90414
• 单一同位素质量: 360.11754537
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1c(C)nn(c1Cl)C)Cc1ccncc1
• InChI: InChI=1S/C18H21ClN4S/c1-13-4-5-16(24-13)11-23(10-15-6-8-20-9-7-15)12-17-14(2)21-22(3)18(17)19/h4-9H,10-12H2,1-3H3
• InChIKey: WAEPCDPKYHELEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3821497
• LogD (pH = 7.4): 3.5083942
• Log P: 3.5829442
• 摩尔折射率: 111.916 cm^3
• 极化性: 38.31001 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -2.56
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6