methyl (2S)-1-{2-[4-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 733896
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: N1(C(=O)Cc2ccc(N3CCC(N4Cc5c([nH]nc5)CC4)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C25H33N5O3/c1-33-25(32)23-3-2-11-30(23)24(31)15-18-4-6-20(7-5-18)28-12-8-21(9-13-28)29-14-10-22-19(17-29)16-26-27-22/h4-7,16,21,23H,2-3,8-15,17H2,1H3,(H,26,27)/t23-/m0/s1
• InChIKey: XWCIKNDQSYEKHM-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[4-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[4-(4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-({4-[4-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1-piperidinyl]phenyl}acetyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.031706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3717549
• LogD (pH = 7.4): 0.40240395
• Log P: 1.38773
• 摩尔折射率: 128.5984 cm^3
• 极化性: 48.57392 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.85
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5