1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 402671
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H29N5O/c1-15-14-19(6-8-21-15)23-9-5-10-24(13-12-23)20(26)7-11-25-18(4)16(2)17(3)22-25/h6,8,14H,5,7,9-13H2,1-4H3
• InChIKey: OAUCIDZQEPCQDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: 1-(2-methyl-4-pyridinyl)-4-[3-(3,4,5-trimethyl-1H-pyrazol-1-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): -0.13787116
• LogD (pH = 7.4): 0.05973822
• Log P: 1.3127615
• 摩尔折射率: 115.992 cm^3
• 极化性: 39.232395 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: 2.49
• LOG S: -3.92
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4