1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 687767
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(Cc2cnccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H29N5O/c1-16-19(17(2)23(3)22-16)7-8-20(26)25-11-5-10-24(12-13-25)15-18-6-4-9-21-14-18/h4,6,9,14H,5,7-8,10-13,15H2,1-3H3
• InChIKey: VCUBGEWQYLNPJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-(3-pyridinylmethyl)-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0793638
• LogD (pH = 7.4): 0.54059696
• Log P: 0.8686438
• 摩尔折射率: 115.598 cm^3
• 极化性: 39.69119 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5