3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 372992
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCN(c2c(cncc2)C)CCC1)C)C
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H27N5O/c1-14-13-20-8-7-18(14)23-9-4-10-24(12-11-23)19(25)6-5-17-15(2)16(3)21-22-17/h7-8,13H,4-6,9-12H2,1-3H3,(H,21,22)
• InChIKey: AMJLGKRCDJTNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6962987
• LogD (pH = 7.4): 0.75673306
• Log P: 1.6810035
• 摩尔折射率: 101.335 cm^3
• 极化性: 37.470963 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.1
• LOG S: -3.48
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4