methyl 3-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 608620
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H27N5O2/c1-16-12-20-6-4-18(16)23-8-3-7-22(10-11-23)14-17-13-21-24(15-17)9-5-19(25)26-2/h4,6,12-13,15H,3,5,7-11,14H2,1-2H3
• InChIKey: NOZHZJCPHGUAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyrazol-1-yl)propanoate
• 别名: methyl 3-(4-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1688218
• LogD (pH = 7.4): -0.34356904
• Log P: 1.2973412
• 摩尔折射率: 113.3555 cm^3
• 极化性: 38.711727 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.88
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7