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

• ChemBase编号: 355506
• 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(c2c(cncc2)C)CCC1)C)C
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H29N5O/c1-15-14-21-9-8-19(15)24-10-5-11-25(13-12-24)20(26)7-6-18-16(2)22-23(4)17(18)3/h8-9,14H,5-7,10-13H2,1-4H3
• InChIKey: JTMOWOWHNCDZGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-(3-methyl-4-pyridinyl)-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): 0.56172633
• LogD (pH = 7.4): 0.62441313
• Log P: 1.5487124
• 摩尔折射率: 116.5251 cm^3
• 极化性: 39.228077 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.46
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4