(butan-2-yl)[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 403024
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: n1n(c(cc1C)C)CCCN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccncc1)CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C18H28N4/c1-5-16(3)21(14-18-7-9-19-10-8-18)11-6-12-22-17(4)13-15(2)20-22/h7-10,13,16H,5-6,11-12,14H2,1-4H3
• InChIKey: DKPCNVPBWLSZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl](pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8037101
• LogD (pH = 7.4): 0.3924305
• Log P: 2.6133478
• 摩尔折射率: 103.7342 cm^3
• 极化性: 35.54898 Å^3
• 极化表面积: 33.95 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: 3.03
• LOG S: -1.67
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8